ACCESSION: MSBNK-UFZ-WANA248225AF82PH
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 4-Nitroquinoline-1-oxide
CH$NAME: 4-Nitroquinoline N-oxide
CH$NAME: 4-nitro-1-oxidoquinolin-1-ium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆N₂O₃
CH$EXACT_MASS: 190.037842052
CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12
CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
CH$LINK: CAS 56-57-5
CH$LINK: CHEBI 16907
CH$LINK: KEGG C03474
CH$LINK: PUBCHEM CID:5955
CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5740
CH$LINK: COMPTOX DTXSID5025780

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.311 min

MS$FOCUSED_ION: BASE_PEAK 360.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5930788
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-004i-0900000000-b41023f64b54796e5b86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.79
  78.0462 C6H6+ 1 78.0464 -2.14
  89.0384 C7H5+ 1 89.0386 -1.85
  90.0463 C7H6+ 1 90.0464 -1.67
  91.0415 C6H5N+ 1 91.0417 -1.71
  91.054 C7H7+ 1 91.0542 -2.08
  95.049 C6H7O+ 1 95.0491 -1.37
  101.0384 C8H5+ 1 101.0386 -2.04
  104.0493 C7H6N+ 1 104.0495 -1.52
  105.0335 C7H5O+ 1 105.0335 -0.36
  105.0446 C6H5N2+ 1 105.0447 -1.62
  116.0493 C8H6N+ 1 116.0495 -1.68
  117.0571 C8H7N+ 1 117.0573 -1.41
  119.049 C8H7O+ 1 119.0491 -1.35
  128.0492 C9H6N+ 1 128.0495 -1.85
  129.0443 C8H5N2+ 1 129.0447 -3
  132.0443 C8H6NO+ 1 132.0444 -0.91
  133.052 C8H7NO+ 1 133.0522 -1.47
  144.0443 C9H6NO+ 1 144.0444 -0.67
  145.052 C9H7NO+ 1 145.0522 -1.72
  161.0464 C9H7NO2+ 1 161.0471 -4.24
  177.0416 C9H7NO3+ 1 177.042 -2.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.0384 19940.3 18
  78.0462 1709 1
  89.0384 23685 21
  90.0463 12677.8 11
  91.0415 14310.7 13
  91.054 7905.4 7
  95.049 3872.7 3
  101.0384 13114.7 11
  104.0493 18780.6 17
  105.0335 3217.5 2
  105.0446 11101.3 10
  116.0493 183724 167
  117.0571 2652.5 2
  119.049 5926.7 5
  128.0492 1095842.2 999
  129.0443 117829.4 107
  132.0443 2943.2 2
  133.052 2060.6 1
  144.0443 3870.3 3
  145.052 345196.1 314
  161.0464 3157.8 2
  177.0416 2261.9 2
//